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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3046 27 A1 3019  
2 A1 2936 -1 A1 2937  
3 A1 1697 -34 A1 1731  
4 A1 1454 19 A1 1435  
5 A1 1371 7 A1 1364  
6 A1 1061 -5 A1 1066  
7 A1 740 -37 A1 777  
8 A1 368 -17 A1 385  
9 A2 2989 26 A2 2963  
10 A2 1462 36 A2 1426  
11 A2 892 15 A2 877  
12 A2 61 -16 A2 77  
13 B1 2997 25 B1 2972  
14 B1 1488 34 B1 1454  
15 B1 1104 13 B1 1091  
16 B1 491 7 B1 484  
17 B1 148 23 B1 125  
18 B2 3045 26 B2 3019  
19 B2 2930 -7 B2 2937  
20 B2 1449 39 B2 1410  
21 B2 1362 -2 B2 1364  
22 B2 1178 -38 B2 1216  
23 B2 864 -27 B2 891  
24 B2 491 -39 B2 530  
The calculated vibrational frequencies were scaled by 0.9594

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.